1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C14H14N2O4S — CID 4274585

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCCc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C14H14N2O4S/c1-2-13-15-16-14(20-13)21-8-10(17)9-3-4-11-12(7-9)19-6-5-18-11/h3-4,7H,2,5-6,8H2,1H3
InChIKeyRSEWTIXHEKIOFI-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.38
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 4274585) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID4274585
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCCc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C14H14N2O4S/c1-2-13-15-16-14(20-13)21-8-10(17)9-3-4-11-12(7-9)19-6-5-18-11/h3-4,7H,2,5-6,8H2,1H3
InChIKeyRSEWTIXHEKIOFI-UHFFFAOYSA-N
XLogP2.38
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 5223423
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 646798
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3328252
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16536546
N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080104
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 8723825
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 100818191
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylethanone
CID 61230240
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 22587230
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713624

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 4274585) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is CCc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is RSEWTIXHEKIOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-13-15-16-14(20-13)21-8-10(17)9-3-4-11-12(7-9)19-6-5-18-11/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 306.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 4274585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).